3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal

C13H15N5O5 — CID 175201602

IUPAC3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal
SMILESO=CC=CNc1nc(=O)c2[nH]cnc2n1[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H15N5O5/c19-3-1-2-14-13-17-12(22)10-11(16-6-15-10)18(13)9-4-7(21)8(5-20)23-9/h1-3,6-9,20-21H,4-5H2,(H,15,16)(H,14,17,22)/t7-,8+,9-/m0/s1
InChIKeyQAEVUMVWHPSKHO-YIZRAAEISA-N
MW321.29 g/mol
LogP-1.12
Rot. Bonds5

About 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal

3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal (PubChem CID 175201602) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal.

Molecular Properties

Compound Name3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal
PubChem CID175201602
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal
SMILESO=CC=CNc1nc(=O)c2[nH]cnc2n1[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H15N5O5/c19-3-1-2-14-13-17-12(22)10-11(16-6-15-10)18(13)9-4-7(21)8(5-20)23-9/h1-3,6-9,20-21H,4-5H2,(H,15,16)(H,14,17,22)/t7-,8+,9-/m0/s1
InChIKeyQAEVUMVWHPSKHO-YIZRAAEISA-N
XLogP-1.12
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136674918
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 15788248
7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135692532
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 57114714

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal?
The IUPAC name of 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal (CID 175201602) is 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal.
What is the SMILES notation for 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal?
The canonical SMILES for 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal is O=CC=CNc1nc(=O)c2[nH]cnc2n1[C@@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal?
The InChIKey is QAEVUMVWHPSKHO-YIZRAAEISA-N. The full InChI is InChI=1S/C13H15N5O5/c19-3-1-2-14-13-17-12(22)10-11(16-6-15-10)18(13)9-4-7(21)8(5-20)23-9/h1-3,6-9,20-21H,4-5H2,(H,15,16)(H,14,17,22)/t7-,8+,9-/m0/s1.
What are the key properties of 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal?
3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal has a molecular weight of 321.29 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7H-purin-2-yl]amino]prop-2-enal is sourced from PubChem (CID 175201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).